PAD4-IN-2 TFA
Based on 1 Customer Validation
PAD4-IN-2 TFA is a highly tumor-targeted and irreversible PAD4 inhibitor with an IC50 of 1.94 μM. PAD4-IN-2 TFA selectively recognizes sialic acid on tumor surfaces and accumulates in tumor tissues, with distribution in the cytoplasm of tumor cells and nuclei of neutrophils. PAD4-IN-2 TFA inhibits the PAD4-H3cit-NETs (Neutrophil Extracellular Traps) pathway, reduces senescent tumor-associated neutrophils, and promotes M1 macrophage polarization. The compound exhibits potent anti-tumor and anti-metastatic activities and is suitable for breast cancer research.
For research use only. We do not sell to patients.
- Purity: 95.87%
- Formula: C22H24BClF3N7O8
- Molecular Weight:617.73
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Storage:
4°C, sealed storage, away from moisture
* In solvent : -80°C, 6 months; -20°C, 1 month (sealed storage, away from moisture)
To place orders, for customer services and technical support, please contact: MedChemExpress USA
Tel: 609-228-6898 E-mail: [email protected] [email protected]
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Biological Activity
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Chemical Information
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Solvent & Solubility
- Purity & Documentation
- References
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Help & FAQs
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Epigenetics Compound Library
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Anti-Cancer Compound Library
HY-L025
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Covalent Screening Library
HY-L036
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Anti-Breast Cancer Compound Library
HY-L074
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Highly Selective Inhibitors Library
HY-L158
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Boronic Acid Compound Library
HY-L167
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Macrophage Related Compound Library
HY-L174
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Bioactive Compound Library Max
HY-L181
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MCE Bioactive Compound Library
HY-L001V
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Covalent Screening Library Plus
HY-L036P
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Bioactive Compound Library
HY-L001
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High-Throughput Bioactive Compound Library
HY-L205
Biological Activity
IC50: 1.94 μM (PAD4)[1].
PAD4-IN-2 (compound 5i) TFA inhibits PAD4 enzyme activity in a colorimetric assay (IC50 = 1.94 μM) and exhibits negligible cytotoxicity in LLC, 4T1, and normal HL7702 cells after 48 h treatment (IC50 > 100 μM)[1].
PAD4-IN-2 (25-100 μM; 48 h) TFA effectively inhibits the monoclonal proliferation and dose-dependently suppresses the migration of 4T1 cells[1].
PAD4-IN-2 (50–100 μM; 1–48 h) TFA is selectively taken up by 4T1 cells in a time-dependent manner but not by normal HL7702 cells, induces mitochondrial shrinkage and pseudopodia reduction, localizes to neutrophil nuclei to decrease histone H3 citrullination (H3cit) levels, and inhibits neutrophil extracellular trap (NET) formation[1].
MedChemExpress (MCE) has not independently confirmed the accuracy of these methods. They are for reference only.
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Cell Line:LLC, 4T1, and HL7702 cells
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Concentration:3.125, 6.25, 12.5, 25, 50, and 100 μM
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Incubation Time:48 h
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Result:Showed no significant lethal effect on either tumor or normal cells, with an IC50 value greater than 100 μM.
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Cell Line:4T1 cells
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Concentration:25, 50, and 100 μM
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Incubation Time:48 h
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Result:Reduced the number of single cell proliferation significantly and effectively inhibited the monoclonal proliferation of tumor cells.
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Cell Line:4T1 cells
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Concentration:25, 50, and 100 μM
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Incubation Time:48 h
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Result:Inhibited tumor cell migration in a dose-dependent manner, and significantly decreased both the number of migrated cells and the migration distance.
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Cell Line:4T1 cells and bone marrow neutrophils
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Concentration:50 μM and 100 μM
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Incubation Time:48 h
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Result:Localized to the cytoplasm of tumor cells and the nucleus of neutrophils, decreased intracellular histone 3 citrullination (H3cit) levels, and significantly inhibited the formation of neutrophil extracellular traps (NETs).
PAD4-IN-2 (6.18 mg/kg; i.p. ; once daily for 7 days) TFA shows initial antitumor efficacy in an S180 sarcoma mouse model[1].
PAD4-IN-2 (1.24-6.18 mg/kg; i.v. ; every day for 21 days) TFA decreases NETs formation, alters immune cells infiltration in the tumor microenvironment, and exhibits no significant hepatotoxicity or nephrotoxicity in vivo[1].
MedChemExpress (MCE) has not independently confirmed the accuracy of these methods. They are for reference only.
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Animal Model:S180 sarcoma mouse model (Kunming mice)[1]
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Dosage:6.18 mg/kg
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Administration:Intraperitoneal injection (i.p.), once daily for 7 days
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Result:Inhibited tumor growth with an in vivo tumor inhibition rate (TIR) of 49.2%.
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Animal Model:Orthotopic 4T1 breast cancer mouse model (BALB/c female mice)[1]
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Dosage:1.24, 3.09, and 6.18 mg/kg
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Administration:Tail vein intravenous injection (i.v.), once daily for 21 days
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Result:Reduced primary tumor volume and tumor weight substantially at the dose of 10 μmol/kg.
Suppressed the number of metastatic tumor nodules in the lungs markedly in a dose-dependent manner.
Maintained stable body weight in treated mice throughout the administration period.
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Animal Model:Orthotopic 4T1 breast cancer mouse model (BALB/c female mice)[1]
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Dosage:6.18 mg/kg
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Administration:Tail vein intravenous injection (i.v.), once daily for 21 days
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Result:Showed intact alveolar structures and absence of tumor cell lesions in H&E-stained lung sections.
Decreased the number of Ly6G-positive neutrophils and H3cit-positive cells in immunofluorescence-stained tumor sections.
Caused no significant variations in serum levels of Cr, BUN, AST, and ALT compared with the normal saline control group.
Exhibited no apparent histopathological damage or organic lesions in H&E-stained sections of the heart, liver, spleen, and kidney tissues.
Reduced the proportion of aged neutrophils (Naged CD194hi CD62Llo) in tumor tissues.Increased the ratio of M1-type macrophages in tumor tissues.
Chemical Information
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Appearance Solid
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Molecular Weight 617.73
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Formula C22H24BClF3N7O8
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Color Yellow to orange
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SMILES
O=C(NCC1=CC=CC(B(O)O)=C1)[C@H](CCCNC(CCl)=N)NC2=CC=C([N+]([O-])=O)C3=NON=C32.O=C(C(F)(F)F)O
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Shipping
Room temperature in continental US; may vary elsewhere.
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Storage
4°C, sealed storage, away from moisture
* In solvent : -80°C, 6 months; -20°C, 1 month (sealed storage, away from moisture)
Solvent & Solubility
DMSO : 100 mg/mL (161.88 mM; Need ultrasonic; Hygroscopic DMSO has a significant impact on the solubility of product, please use newly opened DMSO)
Please refer to the solubility information to select the appropriate solvent. Once prepared, please aliquot and store the solution to prevent product inactivation from repeated freeze-thaw cycles.
Storage method and period of stock solution: -80°C, 6 months; -20°C, 1 month (sealed storage, away from moisture). When stored at -80°C, please use it within 6 months. When stored at -20°C, please use it within 1 month.
Please refer to the solubility information to select the appropriate solvent. Once prepared, please aliquot and store the solution to prevent product inactivation from repeated freeze-thaw cycles.
Storage method and period of stock solution: -80°C, 6 months; -20°C, 1 month (sealed storage, away from moisture). When stored at -80°C, please use it within 6 months. When stored at -20°C, please use it within 1 month.
Concentration (start) × Volume (start) = Concentration (final) × Volume (final)
Select the appropriate dissolution method based on your experimental animal and administration route.
- For the following dissolution methods, please ensure to first prepare a clear stock solution using an In Vitro approach and then sequentially add co-solvents:
- To ensure reliable experimental results, the clarified stock solution can be appropriately stored based on storage conditions. As for the working solution for In Vivo experiments, it is recommended to prepare freshly and use it on the same day.
- The percentages shown for the solvents indicate their volumetric ratio in the final prepared solution. If precipitation or phase separation occurs during preparation, heat and/or sonication can be used to aid dissolution.
Add each solvent one by one: 10% DMSO 40% PEG300 5% Tween-80 45% Saline
Solubility: ≥ 2.5 mg/mL (4.05 mM); Clear solution
This protocol yields a clear solution of ≥ 2.5 mg/mL (saturation unknown).
Taking 1 mL working solution as an example, add 100 μL DMSO stock solution (25.0 mg/mL) to 400 μL PEG300, and mix evenly; then add 50 μL Tween-80 and mix evenly; then add 450 μL Saline to adjust the volume to 1 mL.
Preparation of Saline: Dissolve 0.9 g sodium chloride in ddH₂O and dilute to 100 mL to obtain a clear Saline solution.
Add each solvent one by one: 10% DMSO 90% (20% SBE-β-CD in Saline)
Solubility: ≥ 2.5 mg/mL (4.05 mM); Clear solution
This protocol yields a clear solution of ≥ 2.5 mg/mL (saturation unknown).
Taking 1 mL working solution as an example, add 100 μL DMSO stock solution (25.0 mg/mL) to 900 μL 20% SBE-β-CD in Saline, and mix evenly.
Preparation of 20% SBE-β-CD in Saline (4°C, storage for one week): 2 g SBE-β-CD powder is dissolved in 10 mL Saline, completely dissolve until clear.
Please enter the basic information of animal experiments:
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Recommended: Prepare an additional quantity of animals to account for potential losses during experiments.
Please enter your animal formula composition:
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%DMSO +
Recommended: Keep the proportion of DMSO in working solution below 2% if your animal is weak.
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%+
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+%Tween-80 + +
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%Saline +
The co-solvents required include: DMSO, . All of co-solvents are available by MedChemExpress (MCE). , Tween 80. All of co-solvents are available by MedChemExpress (MCE).
Working solution concentration: 0.22 mg/mL
Method for preparing stock solution: mg drug dissolved in μL DMSO. Stock solution concentration: mg/mL. * In solvent : -80°C, 6 months; -20°C, 1 month (sealed storage, away from moisture)
1. Take μL DMSO stock solution;
2. Add μL .
μL , mix evenly;
3. Then add μL Tween 80, mix evenly;
4. Then add μL
Please ensure that the stock solution in the first step is dissolved to a clear state, and add co-solvents in sequence. You can use ultrasonic heating (ultrasonic cleaner, recommended frequency 20-40 kHz), vortexing, etc. to assist dissolution.
Purity & Documentation
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Data Sheet (282 KB)
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SDS (252 KB)
- English - EN (252 KB)
- Français - FR (252 KB)
- Deutsch - DE (252 KB)
- Norwegian - NO (252 KB)
- Español - ES (252 KB)
- Swedish - SV (252 KB)
- Italian - IT (252 KB)
- Korean - KR (252 KB)
- Portuguese - PT (252 KB)
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Handling Instructions (2659 KB)
References
Complete Stock Solution Preparation Table
Please refer to the solubility information to select the appropriate solvent. Once prepared, please aliquot and store the solution to prevent product inactivation from repeated freeze-thaw cycles.
Storage method and period of stock solution: -80°C, 6 months; -20°C, 1 month (sealed storage, away from moisture). When stored at -80°C, please use it within 6 months. When stored at -20°C, please use it within 1 month.
| Optional Solvent | Concentration Solvent Mass | 1 mg | 5 mg | 10 mg | 25 mg |
|---|---|---|---|---|---|
| DMSO | 1 mM | 1.6188 mL | 8.0942 mL | 16.1883 mL | 40.4708 mL |
| 5 mM | 0.3238 mL | 1.6188 mL | 3.2377 mL | 8.0942 mL | |
| 10 mM | 0.1619 mL | 0.8094 mL | 1.6188 mL | 4.0471 mL | |
| 15 mM | 0.1079 mL | 0.5396 mL | 1.0792 mL | 2.6981 mL | |
| 20 mM | 0.0809 mL | 0.4047 mL | 0.8094 mL | 2.0235 mL | |
| 25 mM | 0.0648 mL | 0.3238 mL | 0.6475 mL | 1.6188 mL | |
| 30 mM | 0.0540 mL | 0.2698 mL | 0.5396 mL | 1.3490 mL | |
| 40 mM | 0.0405 mL | 0.2024 mL | 0.4047 mL | 1.0118 mL | |
| 50 mM | 0.0324 mL | 0.1619 mL | 0.3238 mL | 0.8094 mL | |
| 60 mM | 0.0270 mL | 0.1349 mL | 0.2698 mL | 0.6745 mL | |
| 80 mM | 0.0202 mL | 0.1012 mL | 0.2024 mL | 0.5059 mL | |
| 100 mM | 0.0162 mL | 0.0809 mL | 0.1619 mL | 0.4047 mL |
PAD4-IN-2 TFA Related Classifications
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